methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate

C11H13BrFNO4S — CID 61060420

IUPACmethyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO4S/c1-18-11(15)3-2-6-14-19(16,17)10-5-4-8(13)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3
InChIKeyCRIAPETUGMLHKZ-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.82
Rot. Bonds6

About methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate

methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate (PubChem CID 61060420) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
PubChem CID61060420
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Namemethyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO4S/c1-18-11(15)3-2-6-14-19(16,17)10-5-4-8(13)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3
InChIKeyCRIAPETUGMLHKZ-UHFFFAOYSA-N
XLogP1.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
CID 43423584
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
2-bromo-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47204744
3-[(2-bromo-4-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47305418
2-bromo-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60823428
tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 3577998
2-[2-[(2-bromo-4-fluorophenyl)sulfonylamino]ethoxy]acetic acid
CID 79457271
2-bromo-4-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62850287
2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 113258225
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 61384576
2-[(2-bromo-4-fluorophenyl)sulfonylamino]-N-propylacetamide
CID 60824850

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate (CID 61060420) is methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate is COC(=O)CCCNS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate?
The InChIKey is CRIAPETUGMLHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-18-11(15)3-2-6-14-19(16,17)10-5-4-8(13)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate?
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate has a molecular weight of 354.20 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 61060420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).